(4-methylphenyl) methylsulfanylformate

C9H10O2S — CID 14404355

IUPAC(4-methylphenyl) methylsulfanylformate
SMILESCSC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C9H10O2S/c1-7-3-5-8(6-4-7)11-9(10)12-2/h3-6H,1-2H3
InChIKeyPYRHWOAGSJWYMW-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.86
Rot. Bonds1

About (4-methylphenyl) methylsulfanylformate

(4-methylphenyl) methylsulfanylformate (PubChem CID 14404355) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is (4-methylphenyl) methylsulfanylformate.

Molecular Properties

Compound Name(4-methylphenyl) methylsulfanylformate
PubChem CID14404355
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name(4-methylphenyl) methylsulfanylformate
SMILESCSC(=O)Oc1ccc(C)cc1
InChIInChI=1S/C9H10O2S/c1-7-3-5-8(6-4-7)11-9(10)12-2/h3-6H,1-2H3
InChIKeyPYRHWOAGSJWYMW-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
(4-methylphenyl) acetate;zinc
CID 159589232
hydroxy (4-methylphenyl) carbonate
CID 142152558
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenoxy)methanethioic S-acid;hydrochloride
CID 88842669
bis(4-methylphenyl) butanedioate
CID 14740597
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
bis(4-methylphenyl) hexanedioate
CID 521615
(4-methylphenoxy)-oxomethanesulfinic acid
CID 91803827
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) methylsulfanylformate?
The IUPAC name of (4-methylphenyl) methylsulfanylformate (CID 14404355) is (4-methylphenyl) methylsulfanylformate.
What is the SMILES notation for (4-methylphenyl) methylsulfanylformate?
The canonical SMILES for (4-methylphenyl) methylsulfanylformate is CSC(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) methylsulfanylformate?
The InChIKey is PYRHWOAGSJWYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-7-3-5-8(6-4-7)11-9(10)12-2/h3-6H,1-2H3.
What are the key properties of (4-methylphenyl) methylsulfanylformate?
(4-methylphenyl) methylsulfanylformate has a molecular weight of 182.24 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) methylsulfanylformate is sourced from PubChem (CID 14404355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).